MLatom 2: An Integrative Platform for Atomistic Machine Learning.

Dral, Pavlo O; Ge, Fuchun; Xue, Bao-Xin; Hou, Yi-Fan; Pinheiro, Max; Huang, Jianxing; Barbatti, Mario

Dral, Pavlo O; Ge, Fuchun; Xue, Bao-Xin; Hou, Yi-Fan; Pinheiro, Max; Huang, Jianxing; Barbatti, Mario.

Afiliación

Dral PO; State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China. dral@xmu.edu.cn.
Ge F; Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China. dral@xmu.edu.cn.
Xue BX; Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
Hou YF; State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China.
Pinheiro M; Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.
Huang J; State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China.
Barbatti M; Department of Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China.

Top Curr Chem (Cham) ; 379(4): 27, 2021 Jun 08.

Article en En | MEDLINE | ID: mdl-34101036

Asunto(s)

Simulación por Computador; Hidrocarburos Cíclicos/química; Aprendizaje Automático; Programas Informáticos; Estructura Molecular

Palabras clave

Gaussian process regression; Kernel ridge regression; Machine learning; Neural networks; Quantum chemistry

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Simulación por Computador / Programas Informáticos / Aprendizaje Automático / Hidrocarburos Cíclicos Idioma: En Revista: Top Curr Chem (Cham) Año: 2021 Tipo del documento: Article País de afiliación: China Pais de publicación: Suiza

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